N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 399571
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: C(=O)(N(Cc1ccc(OC2CCOC2)cc1)C1CCCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OC1COCC1)Cc1csc(n1)C
• InChI: InChI=1S/C22H28N2O3S/c1-16-23-18(15-28-16)12-22(25)24(19-4-2-3-5-19)13-17-6-8-20(9-7-17)27-21-10-11-26-14-21/h6-9,15,19,21H,2-5,10-14H2,1H3
• InChIKey: VOTCVKYBQOZRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}acetamide
• 别名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2404842
• LogD (pH = 7.4): 3.2418244
• Log P: 3.2418416
• 摩尔折射率: 109.3574 cm^3
• 极化性: 42.68035 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.01
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7